2-(1-benzofuran-2-yl)-3-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one

C27H20ClN3O4 — CID 126295781

IUPAC2-(1-benzofuran-2-yl)-3-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC=CCOc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)cc1OC
InChIInChI=1S/C27H20ClN3O4/c1-3-12-34-25-18(13-19(28)15-23(25)33-2)16-29-31-26(24-14-17-8-4-7-11-22(17)35-24)30-21-10-6-5-9-20(21)27(31)32/h3-11,13-16H,1,12H2,2H3
InChIKeyHIBIAWMAKWMECG-UHFFFAOYSA-N
MW485.93 g/mol
LogP5.92
Rot. Bonds7

About 2-(1-benzofuran-2-yl)-3-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126295781) has the molecular formula C27H20ClN3O4 and a molecular weight of 485.93 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126295781
Molecular FormulaC27H20ClN3O4
Molecular Weight485.93 g/mol
Exact Mass485.11
IUPAC Name2-(1-benzofuran-2-yl)-3-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC=CCOc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)cc1OC
InChIInChI=1S/C27H20ClN3O4/c1-3-12-34-25-18(13-19(28)15-23(25)33-2)16-29-31-26(24-14-17-8-4-7-11-22(17)35-24)30-21-10-6-5-9-20(21)27(31)32/h3-11,13-16H,1,12H2,2H3
InChIKeyHIBIAWMAKWMECG-UHFFFAOYSA-N
XLogP5.92
TPSA78.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.93
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(1-benzofuran-2-yl)-3-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-(1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126300999
ethyl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate
CID 126307367
propan-2-yl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate
CID 126311819
2-(5-chloro-1-benzofuran-2-yl)-3-[(5-chloro-2,3-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126294784
2-(5-bromo-1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126313848
2-(5-bromo-1-benzofuran-2-yl)-3-[[2-[(4-bromophenyl)methoxy]-5-chloro-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126288773
2-(1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126285178
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126301010
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 126311776
2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126308556
(2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid
CID 126304083
2-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 137089940

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(1-benzofuran-2-yl)-3-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (CID 126295781) is 2-(1-benzofuran-2-yl)-3-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is C=CCOc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)cc1OC.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is HIBIAWMAKWMECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O4/c1-3-12-34-25-18(13-19(28)15-23(25)33-2)16-29-31-26(24-14-17-8-4-7-11-22(17)35-24)30-21-10-6-5-9-20(21)27(31)32/h3-11,13-16H,1,12H2,2H3.
What are the key properties of 2-(1-benzofuran-2-yl)-3-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?
2-(1-benzofuran-2-yl)-3-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 485.93 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-3-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126295781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).